USER MOD reduce.3.24.130724 H: found=0, std=0, add=477, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 474 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 THR OG1 : rot 180:sc= -0.47 USER MOD Set 1.2: A 48 HIS : no HD1:sc= -3.67! C(o=-4.1!,f=-2.5!) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 35 THR OG1 : rot -58:sc= 1.27 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.08) USER MOD Single : A 40 GLN : amide:sc= -0.0736 K(o=-0.074,f=-1.4!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -3.39 K(o=-3.4,f=-5.3) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 SER OG : rot -10:sc= 0.853 USER MOD Single : A 72 THR OG1 : rot 180:sc= -0.0663 USER MOD Single : A 74 HIS : no HD1:sc= -0.467 K(o=-0.47,f=-1.1) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 69 N GLN A 25 5.116 4.807 -11.858 1.00 71.10 N ATOM 70 CA GLN A 25 5.828 5.438 -12.963 1.00 24.51 C ATOM 71 C GLN A 25 5.402 6.893 -13.125 1.00 61.25 C ATOM 72 O GLN A 25 6.195 7.740 -13.538 1.00 31.24 O ATOM 73 CB GLN A 25 5.577 4.672 -14.263 1.00 31.20 C ATOM 74 CG GLN A 25 4.105 4.555 -14.625 1.00 62.32 C ATOM 75 CD GLN A 25 3.886 3.890 -15.970 1.00 22.01 C ATOM 76 OE1 GLN A 25 4.840 3.565 -16.678 1.00 1.15 O ATOM 77 NE2 GLN A 25 2.625 3.684 -16.330 1.00 71.42 N ATOM 0 HA GLN A 25 6.894 5.414 -12.736 1.00 24.51 H new ATOM 0 HB2 GLN A 25 6.104 5.170 -15.076 1.00 31.20 H new ATOM 0 HB3 GLN A 25 6.001 3.672 -14.174 1.00 31.20 H new ATOM 0 HG2 GLN A 25 3.589 3.984 -13.853 1.00 62.32 H new ATOM 0 HG3 GLN A 25 3.658 5.549 -14.638 1.00 62.32 H new ATOM 0 HE21 GLN A 25 1.865 3.969 -15.712 1.00 71.42 H new ATOM 0 HE22 GLN A 25 2.416 3.240 -17.224 1.00 71.42 H new ATOM 86 N ASP A 26 4.146 7.176 -12.800 1.00 33.13 N ATOM 87 CA ASP A 26 3.614 8.529 -12.909 1.00 11.41 C ATOM 88 C ASP A 26 3.832 9.305 -11.614 1.00 3.23 C ATOM 89 O ASP A 26 2.909 9.928 -11.087 1.00 61.12 O ATOM 90 CB ASP A 26 2.123 8.489 -13.248 1.00 61.43 C ATOM 91 CG ASP A 26 1.644 9.768 -13.906 1.00 71.42 C ATOM 92 OD1 ASP A 26 1.355 10.739 -13.176 1.00 35.42 O ATOM 93 OD2 ASP A 26 1.559 9.798 -15.152 1.00 2.04 O ATOM 0 H ASP A 26 3.477 6.486 -12.459 1.00 33.13 H new ATOM 0 HA ASP A 26 4.148 9.038 -13.712 1.00 11.41 H new ATOM 0 HB2 ASP A 26 1.927 7.647 -13.912 1.00 61.43 H new ATOM 0 HB3 ASP A 26 1.551 8.316 -12.337 1.00 61.43 H new ATOM 98 N LEU A 27 5.058 9.263 -11.104 1.00 65.34 N ATOM 99 CA LEU A 27 5.399 9.961 -9.870 1.00 14.05 C ATOM 100 C LEU A 27 6.237 11.202 -10.159 1.00 21.11 C ATOM 101 O LEU A 27 7.332 11.108 -10.714 1.00 73.05 O ATOM 102 CB LEU A 27 6.158 9.027 -8.925 1.00 52.41 C ATOM 103 CG LEU A 27 6.830 9.691 -7.723 1.00 20.25 C ATOM 104 CD1 LEU A 27 6.152 9.264 -6.430 1.00 3.54 C ATOM 105 CD2 LEU A 27 8.313 9.352 -7.686 1.00 61.34 C ATOM 0 H LEU A 27 5.833 8.752 -11.527 1.00 65.34 H new ATOM 0 HA LEU A 27 4.471 10.276 -9.392 1.00 14.05 H new ATOM 0 HB2 LEU A 27 5.463 8.272 -8.557 1.00 52.41 H new ATOM 0 HB3 LEU A 27 6.922 8.503 -9.500 1.00 52.41 H new ATOM 0 HG LEU A 27 6.727 10.771 -7.825 1.00 20.25 H new ATOM 0 HD11 LEU A 27 6.643 9.746 -5.585 1.00 3.54 H new ATOM 0 HD12 LEU A 27 5.103 9.558 -6.455 1.00 3.54 H new ATOM 0 HD13 LEU A 27 6.223 8.182 -6.322 1.00 3.54 H new ATOM 0 HD21 LEU A 27 8.775 9.833 -6.824 1.00 61.34 H new ATOM 0 HD22 LEU A 27 8.438 8.272 -7.609 1.00 61.34 H new ATOM 0 HD23 LEU A 27 8.790 9.708 -8.599 1.00 61.34 H new ATOM 117 N ASP A 28 5.717 12.363 -9.777 1.00 1.03 N ATOM 118 CA ASP A 28 6.419 13.623 -9.992 1.00 2.00 C ATOM 119 C ASP A 28 7.876 13.515 -9.553 1.00 43.04 C ATOM 120 O ASP A 28 8.174 12.990 -8.480 1.00 61.01 O ATOM 121 CB ASP A 28 5.727 14.754 -9.230 1.00 33.11 C ATOM 122 CG ASP A 28 5.779 16.072 -9.977 1.00 12.11 C ATOM 123 OD1 ASP A 28 5.682 16.052 -11.222 1.00 11.54 O ATOM 124 OD2 ASP A 28 5.917 17.123 -9.317 1.00 2.51 O ATOM 0 H ASP A 28 4.812 12.458 -9.317 1.00 1.03 H new ATOM 0 HA ASP A 28 6.395 13.846 -11.059 1.00 2.00 H new ATOM 0 HB2 ASP A 28 4.687 14.483 -9.049 1.00 33.11 H new ATOM 0 HB3 ASP A 28 6.199 14.873 -8.255 1.00 33.11 H new ATOM 129 N ILE A 29 8.779 14.014 -10.391 1.00 3.04 N ATOM 130 CA ILE A 29 10.205 13.973 -10.089 1.00 12.41 C ATOM 131 C ILE A 29 10.513 14.711 -8.790 1.00 60.13 C ATOM 132 O ILE A 29 11.554 14.492 -8.172 1.00 63.42 O ATOM 133 CB ILE A 29 11.039 14.590 -11.227 1.00 11.40 C ATOM 134 CG1 ILE A 29 12.531 14.506 -10.899 1.00 30.22 C ATOM 135 CG2 ILE A 29 10.624 16.035 -11.464 1.00 64.24 C ATOM 136 CD1 ILE A 29 13.005 13.101 -10.600 1.00 22.22 C ATOM 0 H ILE A 29 8.549 14.451 -11.283 1.00 3.04 H new ATOM 0 HA ILE A 29 10.475 12.923 -9.980 1.00 12.41 H new ATOM 0 HB ILE A 29 10.855 14.024 -12.140 1.00 11.40 H new ATOM 0 HG12 ILE A 29 13.102 14.903 -11.738 1.00 30.22 H new ATOM 0 HG13 ILE A 29 12.742 15.143 -10.040 1.00 30.22 H new ATOM 0 HG21 ILE A 29 11.222 16.458 -12.271 1.00 64.24 H new ATOM 0 HG22 ILE A 29 9.569 16.071 -11.737 1.00 64.24 H new ATOM 0 HG23 ILE A 29 10.783 16.613 -10.554 1.00 64.24 H new ATOM 0 HD11 ILE A 29 14.072 13.117 -10.376 1.00 22.22 H new ATOM 0 HD12 ILE A 29 12.460 12.708 -9.742 1.00 22.22 H new ATOM 0 HD13 ILE A 29 12.825 12.464 -11.466 1.00 22.22 H new ATOM 148 N ALA A 30 9.599 15.585 -8.381 1.00 43.04 N ATOM 149 CA ALA A 30 9.771 16.352 -7.154 1.00 44.31 C ATOM 150 C ALA A 30 9.512 15.487 -5.925 1.00 44.41 C ATOM 151 O ALA A 30 10.168 15.642 -4.895 1.00 4.40 O ATOM 152 CB ALA A 30 8.849 17.562 -7.154 1.00 52.23 C ATOM 0 H ALA A 30 8.732 15.779 -8.882 1.00 43.04 H new ATOM 0 HA ALA A 30 10.804 16.697 -7.112 1.00 44.31 H new ATOM 0 HB1 ALA A 30 8.988 18.126 -6.231 1.00 52.23 H new ATOM 0 HB2 ALA A 30 9.084 18.199 -8.007 1.00 52.23 H new ATOM 0 HB3 ALA A 30 7.813 17.230 -7.223 1.00 52.23 H new ATOM 158 N VAL A 31 8.551 14.576 -6.040 1.00 44.32 N ATOM 159 CA VAL A 31 8.206 13.686 -4.938 1.00 51.23 C ATOM 160 C VAL A 31 9.260 12.600 -4.758 1.00 24.00 C ATOM 161 O VAL A 31 9.416 12.047 -3.669 1.00 61.34 O ATOM 162 CB VAL A 31 6.834 13.022 -5.162 1.00 1.51 C ATOM 163 CG1 VAL A 31 6.556 11.993 -4.078 1.00 31.44 C ATOM 164 CG2 VAL A 31 5.735 14.073 -5.205 1.00 40.41 C ATOM 0 H VAL A 31 7.998 14.435 -6.885 1.00 44.32 H new ATOM 0 HA VAL A 31 8.163 14.299 -4.038 1.00 51.23 H new ATOM 0 HB VAL A 31 6.851 12.507 -6.123 1.00 1.51 H new ATOM 0 HG11 VAL A 31 5.583 11.534 -4.253 1.00 31.44 H new ATOM 0 HG12 VAL A 31 7.328 11.224 -4.099 1.00 31.44 H new ATOM 0 HG13 VAL A 31 6.557 12.482 -3.104 1.00 31.44 H new ATOM 0 HG21 VAL A 31 4.773 13.587 -5.364 1.00 40.41 H new ATOM 0 HG22 VAL A 31 5.715 14.617 -4.261 1.00 40.41 H new ATOM 0 HG23 VAL A 31 5.929 14.769 -6.021 1.00 40.41 H new ATOM 174 N TRP A 32 9.982 12.300 -5.832 1.00 0.13 N ATOM 175 CA TRP A 32 11.023 11.279 -5.792 1.00 2.51 C ATOM 176 C TRP A 32 12.265 11.797 -5.075 1.00 23.34 C ATOM 177 O TRP A 32 12.772 11.158 -4.152 1.00 25.14 O ATOM 178 CB TRP A 32 11.386 10.836 -7.210 1.00 72.01 C ATOM 179 CG TRP A 32 12.168 9.558 -7.251 1.00 40.22 C ATOM 180 CD1 TRP A 32 11.796 8.352 -6.730 1.00 14.12 C ATOM 181 CD2 TRP A 32 13.456 9.361 -7.844 1.00 23.22 C ATOM 182 NE1 TRP A 32 12.775 7.417 -6.963 1.00 31.33 N ATOM 183 CE2 TRP A 32 13.804 8.010 -7.645 1.00 53.11 C ATOM 184 CE3 TRP A 32 14.349 10.193 -8.525 1.00 22.43 C ATOM 185 CZ2 TRP A 32 15.005 7.476 -8.102 1.00 65.02 C ATOM 186 CZ3 TRP A 32 15.542 9.661 -8.977 1.00 73.03 C ATOM 187 CH2 TRP A 32 15.861 8.313 -8.765 1.00 51.24 C ATOM 0 H TRP A 32 9.866 12.749 -6.741 1.00 0.13 H new ATOM 0 HA TRP A 32 10.637 10.423 -5.239 1.00 2.51 H new ATOM 0 HB2 TRP A 32 10.471 10.713 -7.790 1.00 72.01 H new ATOM 0 HB3 TRP A 32 11.965 11.624 -7.692 1.00 72.01 H new ATOM 0 HD1 TRP A 32 10.868 8.161 -6.211 1.00 14.12 H new ATOM 0 HE1 TRP A 32 12.741 6.439 -6.675 1.00 31.33 H new ATOM 0 HE3 TRP A 32 14.111 11.233 -8.695 1.00 22.43 H new ATOM 0 HZ2 TRP A 32 15.253 6.438 -7.939 1.00 65.02 H new ATOM 0 HZ3 TRP A 32 16.240 10.295 -9.503 1.00 73.03 H new ATOM 0 HH2 TRP A 32 16.801 7.927 -9.132 1.00 51.24 H new ATOM 198 N LEU A 33 12.751 12.956 -5.504 1.00 0.34 N ATOM 199 CA LEU A 33 13.935 13.560 -4.901 1.00 72.33 C ATOM 200 C LEU A 33 13.620 14.107 -3.513 1.00 2.41 C ATOM 201 O LEU A 33 14.511 14.255 -2.677 1.00 11.43 O ATOM 202 CB LEU A 33 14.471 14.680 -5.794 1.00 70.24 C ATOM 203 CG LEU A 33 15.304 14.238 -6.998 1.00 73.23 C ATOM 204 CD1 LEU A 33 15.078 15.173 -8.176 1.00 12.20 C ATOM 205 CD2 LEU A 33 16.780 14.183 -6.634 1.00 62.32 C ATOM 0 H LEU A 33 12.344 13.497 -6.267 1.00 0.34 H new ATOM 0 HA LEU A 33 14.697 12.787 -4.802 1.00 72.33 H new ATOM 0 HB2 LEU A 33 13.625 15.264 -6.157 1.00 70.24 H new ATOM 0 HB3 LEU A 33 15.079 15.346 -5.182 1.00 70.24 H new ATOM 0 HG LEU A 33 14.985 13.237 -7.289 1.00 73.23 H new ATOM 0 HD11 LEU A 33 15.679 14.843 -9.023 1.00 12.20 H new ATOM 0 HD12 LEU A 33 14.024 15.162 -8.452 1.00 12.20 H new ATOM 0 HD13 LEU A 33 15.369 16.186 -7.898 1.00 12.20 H new ATOM 0 HD21 LEU A 33 17.357 13.867 -7.503 1.00 62.32 H new ATOM 0 HD22 LEU A 33 17.114 15.171 -6.317 1.00 62.32 H new ATOM 0 HD23 LEU A 33 16.928 13.472 -5.821 1.00 62.32 H new ATOM 217 N ALA A 34 12.347 14.405 -3.274 1.00 61.32 N ATOM 218 CA ALA A 34 11.914 14.932 -1.986 1.00 22.30 C ATOM 219 C ALA A 34 12.159 13.922 -0.870 1.00 1.35 C ATOM 220 O ALA A 34 12.192 14.279 0.309 1.00 74.12 O ATOM 221 CB ALA A 34 10.443 15.315 -2.040 1.00 52.10 C ATOM 0 H ALA A 34 11.597 14.290 -3.956 1.00 61.32 H new ATOM 0 HA ALA A 34 12.502 15.824 -1.770 1.00 22.30 H new ATOM 0 HB1 ALA A 34 10.133 15.707 -1.071 1.00 52.10 H new ATOM 0 HB2 ALA A 34 10.293 16.077 -2.805 1.00 52.10 H new ATOM 0 HB3 ALA A 34 9.847 14.435 -2.283 1.00 52.10 H new ATOM 227 N THR A 35 12.331 12.659 -1.247 1.00 54.10 N ATOM 228 CA THR A 35 12.571 11.598 -0.278 1.00 33.53 C ATOM 229 C THR A 35 13.933 11.758 0.387 1.00 20.21 C ATOM 230 O THR A 35 14.146 11.296 1.508 1.00 1.13 O ATOM 231 CB THR A 35 12.494 10.207 -0.937 1.00 10.34 C ATOM 232 OG1 THR A 35 13.530 10.071 -1.915 1.00 45.12 O ATOM 233 CG2 THR A 35 11.138 9.994 -1.593 1.00 65.31 C ATOM 0 H THR A 35 12.308 12.346 -2.218 1.00 54.10 H new ATOM 0 HA THR A 35 11.789 11.678 0.478 1.00 33.53 H new ATOM 0 HB THR A 35 12.627 9.453 -0.161 1.00 10.34 H new ATOM 0 HG1 THR A 35 13.442 10.780 -2.585 1.00 45.12 H new ATOM 0 HG21 THR A 35 11.107 9.006 -2.052 1.00 65.31 H new ATOM 0 HG22 THR A 35 10.354 10.070 -0.840 1.00 65.31 H new ATOM 0 HG23 THR A 35 10.981 10.754 -2.358 1.00 65.31 H new ATOM 241 N VAL A 36 14.853 12.416 -0.311 1.00 23.21 N ATOM 242 CA VAL A 36 16.196 12.639 0.213 1.00 35.20 C ATOM 243 C VAL A 36 16.448 14.121 0.466 1.00 74.11 C ATOM 244 O VAL A 36 17.590 14.547 0.641 1.00 71.51 O ATOM 245 CB VAL A 36 17.271 12.104 -0.751 1.00 74.35 C ATOM 246 CG1 VAL A 36 17.202 10.587 -0.839 1.00 61.33 C ATOM 247 CG2 VAL A 36 17.112 12.733 -2.127 1.00 43.23 C ATOM 0 H VAL A 36 14.693 12.804 -1.241 1.00 23.21 H new ATOM 0 HA VAL A 36 16.262 12.096 1.156 1.00 35.20 H new ATOM 0 HB VAL A 36 18.252 12.377 -0.362 1.00 74.35 H new ATOM 0 HG11 VAL A 36 17.969 10.227 -1.525 1.00 61.33 H new ATOM 0 HG12 VAL A 36 17.368 10.157 0.149 1.00 61.33 H new ATOM 0 HG13 VAL A 36 16.220 10.288 -1.204 1.00 61.33 H new ATOM 0 HG21 VAL A 36 17.880 12.344 -2.796 1.00 43.23 H new ATOM 0 HG22 VAL A 36 16.127 12.491 -2.526 1.00 43.23 H new ATOM 0 HG23 VAL A 36 17.215 13.815 -2.047 1.00 43.23 H new ATOM 257 N HIS A 37 15.373 14.904 0.484 1.00 23.45 N ATOM 258 CA HIS A 37 15.478 16.340 0.717 1.00 34.33 C ATOM 259 C HIS A 37 16.262 17.016 -0.403 1.00 1.12 C ATOM 260 O HIS A 37 17.094 17.890 -0.153 1.00 33.33 O ATOM 261 CB HIS A 37 16.150 16.612 2.063 1.00 22.12 C ATOM 262 CG HIS A 37 15.653 17.851 2.742 1.00 53.14 C ATOM 263 ND1 HIS A 37 14.347 18.011 3.154 1.00 75.24 N ATOM 264 CD2 HIS A 37 16.295 18.993 3.081 1.00 1.11 C ATOM 265 CE1 HIS A 37 14.207 19.198 3.716 1.00 55.14 C ATOM 266 NE2 HIS A 37 15.375 19.814 3.685 1.00 55.13 N ATOM 0 H HIS A 37 14.421 14.568 0.340 1.00 23.45 H new ATOM 0 HA HIS A 37 14.470 16.755 0.733 1.00 34.33 H new ATOM 0 HB2 HIS A 37 15.987 15.758 2.720 1.00 22.12 H new ATOM 0 HB3 HIS A 37 17.226 16.697 1.912 1.00 22.12 H new ATOM 0 HD2 HIS A 37 17.337 19.217 2.909 1.00 1.11 H new ATOM 0 HE1 HIS A 37 13.293 19.597 4.130 1.00 55.14 H new ATOM 0 HE2 HIS A 37 15.563 20.748 4.050 1.00 55.13 H new ATOM 274 N LEU A 38 15.993 16.607 -1.638 1.00 20.34 N ATOM 275 CA LEU A 38 16.674 17.173 -2.797 1.00 22.32 C ATOM 276 C LEU A 38 15.699 17.391 -3.949 1.00 15.12 C ATOM 277 O LEU A 38 16.089 17.381 -5.115 1.00 44.34 O ATOM 278 CB LEU A 38 17.811 16.253 -3.244 1.00 65.32 C ATOM 279 CG LEU A 38 18.949 16.056 -2.242 1.00 22.43 C ATOM 280 CD1 LEU A 38 19.803 14.859 -2.632 1.00 3.40 C ATOM 281 CD2 LEU A 38 19.801 17.313 -2.147 1.00 52.25 C ATOM 0 H LEU A 38 15.308 15.885 -1.862 1.00 20.34 H new ATOM 0 HA LEU A 38 17.088 18.139 -2.508 1.00 22.32 H new ATOM 0 HB2 LEU A 38 17.389 15.276 -3.481 1.00 65.32 H new ATOM 0 HB3 LEU A 38 18.232 16.651 -4.167 1.00 65.32 H new ATOM 0 HG LEU A 38 18.514 15.862 -1.262 1.00 22.43 H new ATOM 0 HD11 LEU A 38 20.608 14.735 -1.907 1.00 3.40 H new ATOM 0 HD12 LEU A 38 19.186 13.961 -2.646 1.00 3.40 H new ATOM 0 HD13 LEU A 38 20.228 15.023 -3.622 1.00 3.40 H new ATOM 0 HD21 LEU A 38 20.606 17.154 -1.429 1.00 52.25 H new ATOM 0 HD22 LEU A 38 20.226 17.539 -3.125 1.00 52.25 H new ATOM 0 HD23 LEU A 38 19.182 18.148 -1.819 1.00 52.25 H new ATOM 293 N GLU A 39 14.428 17.590 -3.612 1.00 0.01 N ATOM 294 CA GLU A 39 13.397 17.812 -4.619 1.00 2.40 C ATOM 295 C GLU A 39 13.751 19.002 -5.506 1.00 44.34 C ATOM 296 O GLU A 39 13.266 19.116 -6.632 1.00 20.24 O ATOM 297 CB GLU A 39 12.041 18.047 -3.950 1.00 23.01 C ATOM 298 CG GLU A 39 11.961 19.353 -3.178 1.00 43.30 C ATOM 299 CD GLU A 39 10.927 20.305 -3.748 1.00 3.14 C ATOM 300 OE1 GLU A 39 11.282 21.101 -4.642 1.00 74.23 O ATOM 301 OE2 GLU A 39 9.763 20.253 -3.298 1.00 41.42 O ATOM 0 H GLU A 39 14.088 17.602 -2.650 1.00 0.01 H new ATOM 0 HA GLU A 39 13.337 16.920 -5.243 1.00 2.40 H new ATOM 0 HB2 GLU A 39 11.263 18.038 -4.713 1.00 23.01 H new ATOM 0 HB3 GLU A 39 11.832 17.220 -3.271 1.00 23.01 H new ATOM 0 HG2 GLU A 39 11.719 19.141 -2.137 1.00 43.30 H new ATOM 0 HG3 GLU A 39 12.938 19.836 -3.186 1.00 43.30 H new ATOM 308 N GLN A 40 14.600 19.886 -4.991 1.00 33.14 N ATOM 309 CA GLN A 40 15.018 21.068 -5.735 1.00 73.34 C ATOM 310 C GLN A 40 15.680 20.675 -7.052 1.00 54.32 C ATOM 311 O GLN A 40 15.726 21.466 -7.995 1.00 31.20 O ATOM 312 CB GLN A 40 15.981 21.910 -4.898 1.00 3.04 C ATOM 313 CG GLN A 40 17.229 21.157 -4.466 1.00 5.43 C ATOM 314 CD GLN A 40 18.372 22.084 -4.100 1.00 64.15 C ATOM 315 OE1 GLN A 40 18.514 23.168 -4.668 1.00 31.33 O ATOM 316 NE2 GLN A 40 19.196 21.662 -3.148 1.00 70.42 N ATOM 0 H GLN A 40 15.012 19.806 -4.061 1.00 33.14 H new ATOM 0 HA GLN A 40 14.130 21.659 -5.957 1.00 73.34 H new ATOM 0 HB2 GLN A 40 16.277 22.788 -5.473 1.00 3.04 H new ATOM 0 HB3 GLN A 40 15.459 22.271 -4.012 1.00 3.04 H new ATOM 0 HG2 GLN A 40 16.990 20.526 -3.610 1.00 5.43 H new ATOM 0 HG3 GLN A 40 17.547 20.495 -5.272 1.00 5.43 H new ATOM 0 HE21 GLN A 40 19.041 20.757 -2.704 1.00 70.42 H new ATOM 0 HE22 GLN A 40 19.984 22.243 -2.861 1.00 70.42 H new ATOM 325 N TYR A 41 16.191 19.451 -7.110 1.00 31.45 N ATOM 326 CA TYR A 41 16.853 18.954 -8.310 1.00 1.30 C ATOM 327 C TYR A 41 15.831 18.528 -9.359 1.00 71.31 C ATOM 328 O TYR A 41 16.185 18.209 -10.494 1.00 23.45 O ATOM 329 CB TYR A 41 17.767 17.778 -7.964 1.00 60.51 C ATOM 330 CG TYR A 41 19.237 18.132 -7.962 1.00 52.54 C ATOM 331 CD1 TYR A 41 19.820 18.763 -9.054 1.00 44.15 C ATOM 332 CD2 TYR A 41 20.042 17.836 -6.870 1.00 0.54 C ATOM 333 CE1 TYR A 41 21.163 19.089 -9.058 1.00 31.32 C ATOM 334 CE2 TYR A 41 21.385 18.160 -6.864 1.00 20.34 C ATOM 335 CZ TYR A 41 21.941 18.785 -7.960 1.00 11.51 C ATOM 336 OH TYR A 41 23.279 19.108 -7.958 1.00 73.24 O ATOM 0 H TYR A 41 16.160 18.784 -6.339 1.00 31.45 H new ATOM 0 HA TYR A 41 17.455 19.763 -8.724 1.00 1.30 H new ATOM 0 HB2 TYR A 41 17.493 17.393 -6.982 1.00 60.51 H new ATOM 0 HB3 TYR A 41 17.597 16.974 -8.680 1.00 60.51 H new ATOM 0 HD1 TYR A 41 19.213 19.003 -9.915 1.00 44.15 H new ATOM 0 HD2 TYR A 41 19.611 17.344 -6.011 1.00 0.54 H new ATOM 0 HE1 TYR A 41 21.601 19.579 -9.915 1.00 31.32 H new ATOM 0 HE2 TYR A 41 21.996 17.925 -6.005 1.00 20.34 H new ATOM 0 HH TYR A 41 23.682 18.827 -7.110 1.00 73.24 H new ATOM 346 N ALA A 42 14.560 18.525 -8.971 1.00 11.53 N ATOM 347 CA ALA A 42 13.485 18.141 -9.877 1.00 12.21 C ATOM 348 C ALA A 42 13.356 19.134 -11.028 1.00 33.45 C ATOM 349 O ALA A 42 12.824 18.803 -12.088 1.00 3.41 O ATOM 350 CB ALA A 42 12.169 18.034 -9.120 1.00 24.11 C ATOM 0 H ALA A 42 14.250 18.784 -8.035 1.00 11.53 H new ATOM 0 HA ALA A 42 13.729 17.166 -10.298 1.00 12.21 H new ATOM 0 HB1 ALA A 42 11.375 17.747 -9.809 1.00 24.11 H new ATOM 0 HB2 ALA A 42 12.260 17.281 -8.337 1.00 24.11 H new ATOM 0 HB3 ALA A 42 11.928 18.998 -8.671 1.00 24.11 H new ATOM 356 N ASP A 43 13.844 20.350 -10.811 1.00 70.11 N ATOM 357 CA ASP A 43 13.783 21.391 -11.831 1.00 24.23 C ATOM 358 C ASP A 43 14.569 20.981 -13.073 1.00 1.45 C ATOM 359 O ASP A 43 13.992 20.723 -14.129 1.00 52.43 O ATOM 360 CB ASP A 43 14.329 22.708 -11.278 1.00 2.31 C ATOM 361 CG ASP A 43 13.353 23.856 -11.447 1.00 70.22 C ATOM 362 OD1 ASP A 43 12.163 23.676 -11.115 1.00 71.53 O ATOM 363 OD2 ASP A 43 13.779 24.934 -11.912 1.00 71.13 O ATOM 0 H ASP A 43 14.286 20.639 -9.939 1.00 70.11 H new ATOM 0 HA ASP A 43 12.739 21.529 -12.113 1.00 24.23 H new ATOM 0 HB2 ASP A 43 14.562 22.586 -10.220 1.00 2.31 H new ATOM 0 HB3 ASP A 43 15.263 22.952 -11.784 1.00 2.31 H new ATOM 368 N THR A 44 15.891 20.925 -12.939 1.00 34.44 N ATOM 369 CA THR A 44 16.756 20.549 -14.050 1.00 10.25 C ATOM 370 C THR A 44 16.303 19.237 -14.680 1.00 41.42 C ATOM 371 O THR A 44 16.469 19.024 -15.881 1.00 44.54 O ATOM 372 CB THR A 44 18.222 20.409 -13.597 1.00 52.14 C ATOM 373 OG1 THR A 44 19.074 20.260 -14.738 1.00 62.32 O ATOM 374 CG2 THR A 44 18.391 19.214 -12.672 1.00 33.23 C ATOM 0 H THR A 44 16.385 21.135 -12.072 1.00 34.44 H new ATOM 0 HA THR A 44 16.686 21.347 -14.790 1.00 10.25 H new ATOM 0 HB THR A 44 18.499 21.311 -13.052 1.00 52.14 H new ATOM 0 HG1 THR A 44 20.004 20.173 -14.442 1.00 62.32 H new ATOM 0 HG21 THR A 44 19.434 19.136 -12.366 1.00 33.23 H new ATOM 0 HG22 THR A 44 17.763 19.344 -11.791 1.00 33.23 H new ATOM 0 HG23 THR A 44 18.097 18.304 -13.196 1.00 33.23 H new ATOM 382 N PHE A 45 15.729 18.360 -13.863 1.00 43.41 N ATOM 383 CA PHE A 45 15.252 17.068 -14.342 1.00 3.13 C ATOM 384 C PHE A 45 14.097 17.244 -15.323 1.00 45.35 C ATOM 385 O PHE A 45 14.131 16.723 -16.438 1.00 62.50 O ATOM 386 CB PHE A 45 14.808 16.197 -13.165 1.00 13.11 C ATOM 387 CG PHE A 45 15.654 14.971 -12.973 1.00 72.05 C ATOM 388 CD1 PHE A 45 17.027 15.077 -12.821 1.00 12.43 C ATOM 389 CD2 PHE A 45 15.076 13.712 -12.947 1.00 22.22 C ATOM 390 CE1 PHE A 45 17.808 13.951 -12.644 1.00 3.11 C ATOM 391 CE2 PHE A 45 15.852 12.582 -12.770 1.00 4.10 C ATOM 392 CZ PHE A 45 17.220 12.702 -12.620 1.00 23.34 C ATOM 0 H PHE A 45 15.583 18.520 -12.866 1.00 43.41 H new ATOM 0 HA PHE A 45 16.074 16.575 -14.861 1.00 3.13 H new ATOM 0 HB2 PHE A 45 14.834 16.793 -12.253 1.00 13.11 H new ATOM 0 HB3 PHE A 45 13.772 15.894 -13.318 1.00 13.11 H new ATOM 0 HD1 PHE A 45 17.492 16.051 -12.841 1.00 12.43 H new ATOM 0 HD2 PHE A 45 14.007 13.613 -13.066 1.00 22.22 H new ATOM 0 HE1 PHE A 45 18.877 14.048 -12.525 1.00 3.11 H new ATOM 0 HE2 PHE A 45 15.389 11.606 -12.749 1.00 4.10 H new ATOM 0 HZ PHE A 45 17.829 11.820 -12.484 1.00 23.34 H new ATOM 402 N ARG A 46 13.077 17.983 -14.900 1.00 74.45 N ATOM 403 CA ARG A 46 11.910 18.227 -15.741 1.00 23.53 C ATOM 404 C ARG A 46 12.313 18.906 -17.046 1.00 63.33 C ATOM 405 O ARG A 46 11.777 18.595 -18.110 1.00 42.22 O ATOM 406 CB ARG A 46 10.891 19.092 -14.997 1.00 23.33 C ATOM 407 CG ARG A 46 10.398 18.472 -13.699 1.00 43.23 C ATOM 408 CD ARG A 46 10.084 19.535 -12.659 1.00 15.53 C ATOM 409 NE ARG A 46 8.646 19.730 -12.493 1.00 13.14 N ATOM 410 CZ ARG A 46 8.111 20.794 -11.903 1.00 63.03 C ATOM 411 NH1 ARG A 46 8.892 21.754 -11.427 1.00 52.11 N ATOM 412 NH2 ARG A 46 6.793 20.899 -11.790 1.00 45.21 N ATOM 0 H ARG A 46 13.034 18.423 -13.981 1.00 74.45 H new ATOM 0 HA ARG A 46 11.456 17.265 -15.977 1.00 23.53 H new ATOM 0 HB2 ARG A 46 11.340 20.061 -14.779 1.00 23.33 H new ATOM 0 HB3 ARG A 46 10.037 19.275 -15.650 1.00 23.33 H new ATOM 0 HG2 ARG A 46 9.506 17.877 -13.894 1.00 43.23 H new ATOM 0 HG3 ARG A 46 11.155 17.792 -13.309 1.00 43.23 H new ATOM 0 HD2 ARG A 46 10.524 19.249 -11.704 1.00 15.53 H new ATOM 0 HD3 ARG A 46 10.546 20.477 -12.953 1.00 15.53 H new ATOM 0 HE ARG A 46 8.018 19.010 -12.850 1.00 13.14 H new ATOM 0 HH11 ARG A 46 9.905 21.677 -11.513 1.00 52.11 H new ATOM 0 HH12 ARG A 46 8.479 22.570 -10.975 1.00 52.11 H new ATOM 0 HH21 ARG A 46 6.189 20.163 -12.156 1.00 45.21 H new ATOM 0 HH22 ARG A 46 6.383 21.716 -11.337 1.00 45.21 H new ATOM 426 N ARG A 47 13.260 19.834 -16.957 1.00 23.22 N ATOM 427 CA ARG A 47 13.734 20.558 -18.130 1.00 73.12 C ATOM 428 C ARG A 47 14.517 19.635 -19.059 1.00 72.03 C ATOM 429 O ARG A 47 14.750 19.961 -20.224 1.00 34.11 O ATOM 430 CB ARG A 47 14.611 21.738 -17.708 1.00 51.01 C ATOM 431 CG ARG A 47 14.598 22.891 -18.698 1.00 13.52 C ATOM 432 CD ARG A 47 13.405 23.807 -18.470 1.00 42.30 C ATOM 433 NE ARG A 47 13.796 25.072 -17.854 1.00 3.14 N ATOM 434 CZ ARG A 47 12.929 26.006 -17.479 1.00 44.33 C ATOM 435 NH1 ARG A 47 11.629 25.818 -17.658 1.00 1.35 N ATOM 436 NH2 ARG A 47 13.363 27.131 -16.925 1.00 14.41 N ATOM 0 H ARG A 47 13.714 20.102 -16.084 1.00 23.22 H new ATOM 0 HA ARG A 47 12.865 20.935 -18.669 1.00 73.12 H new ATOM 0 HB2 ARG A 47 14.275 22.101 -16.737 1.00 51.01 H new ATOM 0 HB3 ARG A 47 15.636 21.391 -17.581 1.00 51.01 H new ATOM 0 HG2 ARG A 47 15.521 23.463 -18.604 1.00 13.52 H new ATOM 0 HG3 ARG A 47 14.568 22.499 -19.715 1.00 13.52 H new ATOM 0 HD2 ARG A 47 12.912 24.004 -19.422 1.00 42.30 H new ATOM 0 HD3 ARG A 47 12.678 23.303 -17.833 1.00 42.30 H new ATOM 0 HE ARG A 47 14.789 25.248 -17.703 1.00 3.14 H new ATOM 0 HH11 ARG A 47 11.293 24.955 -18.084 1.00 1.35 H new ATOM 0 HH12 ARG A 47 10.965 26.537 -17.369 1.00 1.35 H new ATOM 0 HH21 ARG A 47 14.363 27.279 -16.787 1.00 14.41 H new ATOM 0 HH22 ARG A 47 12.697 27.848 -16.637 1.00 14.41 H new ATOM 450 N HIS A 48 14.921 18.482 -18.536 1.00 64.24 N ATOM 451 CA HIS A 48 15.678 17.511 -19.319 1.00 5.21 C ATOM 452 C HIS A 48 14.742 16.575 -20.077 1.00 51.40 C ATOM 453 O HIS A 48 15.184 15.755 -20.880 1.00 42.44 O ATOM 454 CB HIS A 48 16.602 16.700 -18.409 1.00 42.44 C ATOM 455 CG HIS A 48 17.792 17.470 -17.924 1.00 51.25 C ATOM 456 ND1 HIS A 48 18.416 17.212 -16.722 1.00 41.43 N ATOM 457 CD2 HIS A 48 18.473 18.495 -18.488 1.00 13.40 C ATOM 458 CE1 HIS A 48 19.428 18.047 -16.567 1.00 24.25 C ATOM 459 NE2 HIS A 48 19.485 18.836 -17.624 1.00 73.44 N ATOM 0 H HIS A 48 14.737 18.197 -17.574 1.00 64.24 H new ATOM 0 HA HIS A 48 16.281 18.057 -20.044 1.00 5.21 H new ATOM 0 HB2 HIS A 48 16.033 16.347 -17.549 1.00 42.44 H new ATOM 0 HB3 HIS A 48 16.946 15.817 -18.948 1.00 42.44 H new ATOM 0 HD2 HIS A 48 18.260 18.958 -19.440 1.00 13.40 H new ATOM 0 HE1 HIS A 48 20.096 18.079 -15.719 1.00 24.25 H new ATOM 0 HE2 HIS A 48 20.169 19.578 -17.774 1.00 73.44 H new ATOM 467 N GLY A 49 13.445 16.704 -19.815 1.00 34.12 N ATOM 468 CA GLY A 49 12.467 15.863 -20.480 1.00 34.23 C ATOM 469 C GLY A 49 11.995 14.719 -19.604 1.00 63.53 C ATOM 470 O GLY A 49 11.397 13.759 -20.093 1.00 20.13 O ATOM 0 H GLY A 49 13.054 17.376 -19.154 1.00 34.12 H new ATOM 0 HA2 GLY A 49 11.610 16.470 -20.773 1.00 34.23 H new ATOM 0 HA3 GLY A 49 12.901 15.461 -21.395 1.00 34.23 H new ATOM 474 N LEU A 50 12.266 14.818 -18.308 1.00 31.44 N ATOM 475 CA LEU A 50 11.867 13.781 -17.361 1.00 52.54 C ATOM 476 C LEU A 50 11.322 14.398 -16.077 1.00 21.32 C ATOM 477 O LEU A 50 12.078 14.707 -15.156 1.00 53.22 O ATOM 478 CB LEU A 50 13.054 12.871 -17.041 1.00 12.55 C ATOM 479 CG LEU A 50 14.438 13.514 -17.140 1.00 31.32 C ATOM 480 CD1 LEU A 50 15.368 12.945 -16.079 1.00 73.44 C ATOM 481 CD2 LEU A 50 15.022 13.309 -18.530 1.00 25.12 C ATOM 0 H LEU A 50 12.760 15.605 -17.888 1.00 31.44 H new ATOM 0 HA LEU A 50 11.077 13.187 -17.820 1.00 52.54 H new ATOM 0 HB2 LEU A 50 12.927 12.483 -16.030 1.00 12.55 H new ATOM 0 HB3 LEU A 50 13.023 12.016 -17.716 1.00 12.55 H new ATOM 0 HG LEU A 50 14.334 14.585 -16.966 1.00 31.32 H new ATOM 0 HD11 LEU A 50 16.348 13.414 -16.165 1.00 73.44 H new ATOM 0 HD12 LEU A 50 14.956 13.144 -15.090 1.00 73.44 H new ATOM 0 HD13 LEU A 50 15.467 11.869 -16.221 1.00 73.44 H new ATOM 0 HD21 LEU A 50 16.007 13.773 -18.583 1.00 25.12 H new ATOM 0 HD22 LEU A 50 15.112 12.242 -18.733 1.00 25.12 H new ATOM 0 HD23 LEU A 50 14.366 13.765 -19.271 1.00 25.12 H new ATOM 493 N ALA A 51 10.006 14.571 -16.022 1.00 34.03 N ATOM 494 CA ALA A 51 9.359 15.146 -14.849 1.00 22.15 C ATOM 495 C ALA A 51 8.809 14.056 -13.935 1.00 60.33 C ATOM 496 O ALA A 51 8.049 14.333 -13.007 1.00 1.33 O ATOM 497 CB ALA A 51 8.247 16.095 -15.270 1.00 60.45 C ATOM 0 H ALA A 51 9.366 14.321 -16.776 1.00 34.03 H new ATOM 0 HA ALA A 51 10.108 15.708 -14.291 1.00 22.15 H new ATOM 0 HB1 ALA A 51 7.773 16.516 -14.383 1.00 60.45 H new ATOM 0 HB2 ALA A 51 8.665 16.899 -15.875 1.00 60.45 H new ATOM 0 HB3 ALA A 51 7.505 15.550 -15.853 1.00 60.45 H new ATOM 503 N THR A 52 9.197 12.813 -14.205 1.00 33.23 N ATOM 504 CA THR A 52 8.741 11.680 -13.409 1.00 12.45 C ATOM 505 C THR A 52 9.835 10.628 -13.272 1.00 61.15 C ATOM 506 O THR A 52 10.693 10.495 -14.144 1.00 44.03 O ATOM 507 CB THR A 52 7.490 11.027 -14.026 1.00 11.13 C ATOM 508 OG1 THR A 52 7.800 10.504 -15.322 1.00 34.50 O ATOM 509 CG2 THR A 52 6.354 12.032 -14.137 1.00 53.55 C ATOM 0 H THR A 52 9.826 12.566 -14.969 1.00 33.23 H new ATOM 0 HA THR A 52 8.489 12.068 -12.422 1.00 12.45 H new ATOM 0 HB THR A 52 7.172 10.214 -13.373 1.00 11.13 H new ATOM 0 HG1 THR A 52 7.000 10.089 -15.707 1.00 34.50 H new ATOM 0 HG21 THR A 52 5.481 11.548 -14.575 1.00 53.55 H new ATOM 0 HG22 THR A 52 6.101 12.406 -13.145 1.00 53.55 H new ATOM 0 HG23 THR A 52 6.664 12.863 -14.770 1.00 53.55 H new ATOM 517 N ALA A 53 9.798 9.881 -12.174 1.00 3.44 N ATOM 518 CA ALA A 53 10.786 8.838 -11.925 1.00 53.42 C ATOM 519 C ALA A 53 10.764 7.788 -13.030 1.00 64.23 C ATOM 520 O ALA A 53 11.728 7.044 -13.212 1.00 54.43 O ATOM 521 CB ALA A 53 10.538 8.189 -10.572 1.00 21.31 C ATOM 0 H ALA A 53 9.094 9.978 -11.442 1.00 3.44 H new ATOM 0 HA ALA A 53 11.773 9.300 -11.918 1.00 53.42 H new ATOM 0 HB1 ALA A 53 11.283 7.412 -10.399 1.00 21.31 H new ATOM 0 HB2 ALA A 53 10.611 8.943 -9.788 1.00 21.31 H new ATOM 0 HB3 ALA A 53 9.542 7.746 -10.558 1.00 21.31 H new ATOM 527 N GLY A 54 9.658 7.732 -13.766 1.00 62.41 N ATOM 528 CA GLY A 54 9.532 6.768 -14.844 1.00 22.33 C ATOM 529 C GLY A 54 10.175 7.249 -16.130 1.00 35.43 C ATOM 530 O GLY A 54 10.430 6.458 -17.037 1.00 71.22 O ATOM 0 H GLY A 54 8.847 8.337 -13.635 1.00 62.41 H new ATOM 0 HA2 GLY A 54 9.992 5.827 -14.541 1.00 22.33 H new ATOM 0 HA3 GLY A 54 8.476 6.564 -15.023 1.00 22.33 H new ATOM 534 N ALA A 55 10.435 8.549 -16.209 1.00 11.51 N ATOM 535 CA ALA A 55 11.051 9.134 -17.393 1.00 44.41 C ATOM 536 C ALA A 55 12.565 9.234 -17.232 1.00 75.50 C ATOM 537 O ALA A 55 13.276 9.585 -18.172 1.00 44.41 O ATOM 538 CB ALA A 55 10.458 10.507 -17.674 1.00 35.11 C ATOM 0 H ALA A 55 10.229 9.218 -15.467 1.00 11.51 H new ATOM 0 HA ALA A 55 10.843 8.480 -18.240 1.00 44.41 H new ATOM 0 HB1 ALA A 55 10.928 10.932 -18.561 1.00 35.11 H new ATOM 0 HB2 ALA A 55 9.385 10.413 -17.842 1.00 35.11 H new ATOM 0 HB3 ALA A 55 10.636 11.162 -16.821 1.00 35.11 H new ATOM 544 N ALA A 56 13.049 8.922 -16.035 1.00 22.35 N ATOM 545 CA ALA A 56 14.478 8.975 -15.751 1.00 60.43 C ATOM 546 C ALA A 56 15.051 7.575 -15.558 1.00 24.14 C ATOM 547 O ALA A 56 16.265 7.401 -15.450 1.00 24.33 O ATOM 548 CB ALA A 56 14.741 9.830 -14.521 1.00 32.35 C ATOM 0 H ALA A 56 12.473 8.630 -15.246 1.00 22.35 H new ATOM 0 HA ALA A 56 14.977 9.429 -16.607 1.00 60.43 H new ATOM 0 HB1 ALA A 56 15.812 9.860 -14.321 1.00 32.35 H new ATOM 0 HB2 ALA A 56 14.376 10.842 -14.696 1.00 32.35 H new ATOM 0 HB3 ALA A 56 14.224 9.401 -13.663 1.00 32.35 H new ATOM 554 N ARG A 57 14.171 6.581 -15.514 1.00 32.43 N ATOM 555 CA ARG A 57 14.590 5.196 -15.331 1.00 10.21 C ATOM 556 C ARG A 57 15.691 4.827 -16.320 1.00 63.51 C ATOM 557 O ARG A 57 15.458 4.755 -17.526 1.00 45.40 O ATOM 558 CB ARG A 57 13.398 4.253 -15.503 1.00 12.14 C ATOM 559 CG ARG A 57 12.671 4.425 -16.826 1.00 51.13 C ATOM 560 CD ARG A 57 11.328 3.711 -16.821 1.00 42.14 C ATOM 561 NE ARG A 57 11.470 2.280 -16.568 1.00 64.21 N ATOM 562 CZ ARG A 57 10.452 1.427 -16.581 1.00 24.40 C ATOM 563 NH1 ARG A 57 9.225 1.858 -16.834 1.00 15.10 N ATOM 564 NH2 ARG A 57 10.662 0.138 -16.341 1.00 12.41 N ATOM 0 H ARG A 57 13.163 6.708 -15.603 1.00 32.43 H new ATOM 0 HA ARG A 57 14.983 5.092 -14.320 1.00 10.21 H new ATOM 0 HB2 ARG A 57 13.745 3.223 -15.420 1.00 12.14 H new ATOM 0 HB3 ARG A 57 12.694 4.418 -14.687 1.00 12.14 H new ATOM 0 HG2 ARG A 57 12.519 5.486 -17.024 1.00 51.13 H new ATOM 0 HG3 ARG A 57 13.289 4.035 -17.635 1.00 51.13 H new ATOM 0 HD2 ARG A 57 10.686 4.152 -16.059 1.00 42.14 H new ATOM 0 HD3 ARG A 57 10.834 3.862 -17.781 1.00 42.14 H new ATOM 0 HE ARG A 57 12.402 1.915 -16.370 1.00 64.21 H new ATOM 0 HH11 ARG A 57 9.060 2.847 -17.020 1.00 15.10 H new ATOM 0 HH12 ARG A 57 8.445 1.200 -16.843 1.00 15.10 H new ATOM 0 HH21 ARG A 57 11.605 -0.197 -16.147 1.00 12.41 H new ATOM 0 HH22 ARG A 57 9.880 -0.517 -16.351 1.00 12.41 H new ATOM 578 N GLY A 58 16.893 4.593 -15.800 1.00 73.44 N ATOM 579 CA GLY A 58 18.012 4.234 -16.652 1.00 21.14 C ATOM 580 C GLY A 58 19.253 5.051 -16.352 1.00 42.12 C ATOM 581 O GLY A 58 20.376 4.587 -16.558 1.00 14.32 O ATOM 0 H GLY A 58 17.111 4.646 -14.805 1.00 73.44 H new ATOM 0 HA2 GLY A 58 18.238 3.175 -16.524 1.00 21.14 H new ATOM 0 HA3 GLY A 58 17.731 4.376 -17.695 1.00 21.14 H new ATOM 585 N LEU A 59 19.053 6.271 -15.867 1.00 1.32 N ATOM 586 CA LEU A 59 20.166 7.157 -15.540 1.00 34.41 C ATOM 587 C LEU A 59 21.173 6.454 -14.636 1.00 23.32 C ATOM 588 O LEU A 59 20.802 5.645 -13.786 1.00 41.13 O ATOM 589 CB LEU A 59 19.650 8.425 -14.859 1.00 2.54 C ATOM 590 CG LEU A 59 19.430 9.634 -15.769 1.00 44.10 C ATOM 591 CD1 LEU A 59 18.715 10.746 -15.017 1.00 71.31 C ATOM 592 CD2 LEU A 59 20.757 10.132 -16.325 1.00 32.43 C ATOM 0 H LEU A 59 18.131 6.670 -15.691 1.00 1.32 H new ATOM 0 HA LEU A 59 20.667 7.429 -16.469 1.00 34.41 H new ATOM 0 HB2 LEU A 59 18.707 8.190 -14.366 1.00 2.54 H new ATOM 0 HB3 LEU A 59 20.356 8.707 -14.078 1.00 2.54 H new ATOM 0 HG LEU A 59 18.801 9.326 -16.604 1.00 44.10 H new ATOM 0 HD11 LEU A 59 18.567 11.598 -15.681 1.00 71.31 H new ATOM 0 HD12 LEU A 59 17.747 10.386 -14.668 1.00 71.31 H new ATOM 0 HD13 LEU A 59 19.317 11.053 -14.162 1.00 71.31 H new ATOM 0 HD21 LEU A 59 20.581 10.993 -16.970 1.00 32.43 H new ATOM 0 HD22 LEU A 59 21.410 10.423 -15.502 1.00 32.43 H new ATOM 0 HD23 LEU A 59 21.231 9.337 -16.901 1.00 32.43 H new ATOM 604 N GLY A 60 22.451 6.770 -14.824 1.00 1.11 N ATOM 605 CA GLY A 60 23.492 6.162 -14.017 1.00 24.32 C ATOM 606 C GLY A 60 24.272 7.182 -13.212 1.00 24.03 C ATOM 607 O GLY A 60 23.855 8.333 -13.084 1.00 10.42 O ATOM 0 H GLY A 60 22.783 7.436 -15.521 1.00 1.11 H new ATOM 0 HA2 GLY A 60 23.044 5.435 -13.340 1.00 24.32 H new ATOM 0 HA3 GLY A 60 24.177 5.615 -14.665 1.00 24.32 H new ATOM 611 N HIS A 61 25.408 6.760 -12.665 1.00 63.54 N ATOM 612 CA HIS A 61 26.248 7.645 -11.867 1.00 3.11 C ATOM 613 C HIS A 61 26.952 8.670 -12.751 1.00 53.23 C ATOM 614 O HIS A 61 26.779 9.876 -12.577 1.00 75.12 O ATOM 615 CB HIS A 61 27.282 6.834 -11.085 1.00 0.10 C ATOM 616 CG HIS A 61 27.141 6.957 -9.599 1.00 54.30 C ATOM 617 ND1 HIS A 61 26.952 8.164 -8.958 1.00 75.35 N ATOM 618 CD2 HIS A 61 27.160 6.016 -8.627 1.00 31.22 C ATOM 619 CE1 HIS A 61 26.862 7.959 -7.656 1.00 44.14 C ATOM 620 NE2 HIS A 61 26.985 6.664 -7.429 1.00 21.22 N ATOM 0 H HIS A 61 25.768 5.810 -12.760 1.00 63.54 H new ATOM 0 HA HIS A 61 25.607 8.177 -11.164 1.00 3.11 H new ATOM 0 HB2 HIS A 61 27.195 5.784 -11.364 1.00 0.10 H new ATOM 0 HB3 HIS A 61 28.281 7.159 -11.375 1.00 0.10 H new ATOM 0 HD2 HIS A 61 27.289 4.953 -8.767 1.00 31.22 H new ATOM 0 HE1 HIS A 61 26.713 8.721 -6.905 1.00 44.14 H new ATOM 0 HE2 HIS A 61 26.955 6.217 -6.512 1.00 21.22 H new ATOM 628 N GLU A 62 27.746 8.182 -13.699 1.00 75.41 N ATOM 629 CA GLU A 62 28.476 9.056 -14.609 1.00 12.31 C ATOM 630 C GLU A 62 27.517 9.949 -15.392 1.00 63.11 C ATOM 631 O GLU A 62 27.909 10.996 -15.905 1.00 53.54 O ATOM 632 CB GLU A 62 29.325 8.229 -15.576 1.00 73.32 C ATOM 633 CG GLU A 62 28.562 7.091 -16.235 1.00 4.13 C ATOM 634 CD GLU A 62 28.813 5.755 -15.563 1.00 11.14 C ATOM 635 OE1 GLU A 62 29.992 5.427 -15.314 1.00 13.11 O ATOM 636 OE2 GLU A 62 27.829 5.038 -15.285 1.00 71.42 O ATOM 0 H GLU A 62 27.900 7.186 -13.857 1.00 75.41 H new ATOM 0 HA GLU A 62 29.132 9.691 -14.014 1.00 12.31 H new ATOM 0 HB2 GLU A 62 29.722 8.885 -16.350 1.00 73.32 H new ATOM 0 HB3 GLU A 62 30.179 7.819 -15.037 1.00 73.32 H new ATOM 0 HG2 GLU A 62 27.495 7.311 -16.210 1.00 4.13 H new ATOM 0 HG3 GLU A 62 28.849 7.025 -17.284 1.00 4.13 H new ATOM 643 N GLU A 63 26.260 9.525 -15.479 1.00 24.21 N ATOM 644 CA GLU A 63 25.247 10.285 -16.201 1.00 34.15 C ATOM 645 C GLU A 63 24.729 11.443 -15.353 1.00 12.15 C ATOM 646 O GLU A 63 24.445 12.526 -15.867 1.00 33.31 O ATOM 647 CB GLU A 63 24.085 9.374 -16.603 1.00 51.01 C ATOM 648 CG GLU A 63 24.529 8.032 -17.161 1.00 14.13 C ATOM 649 CD GLU A 63 25.662 8.161 -18.160 1.00 1.43 C ATOM 650 OE1 GLU A 63 25.729 9.199 -18.851 1.00 0.11 O ATOM 651 OE2 GLU A 63 26.483 7.224 -18.250 1.00 14.14 O ATOM 0 H GLU A 63 25.919 8.660 -15.059 1.00 24.21 H new ATOM 0 HA GLU A 63 25.708 10.693 -17.100 1.00 34.15 H new ATOM 0 HB2 GLU A 63 23.450 9.204 -15.734 1.00 51.01 H new ATOM 0 HB3 GLU A 63 23.475 9.884 -17.349 1.00 51.01 H new ATOM 0 HG2 GLU A 63 24.845 7.388 -16.340 1.00 14.13 H new ATOM 0 HG3 GLU A 63 23.681 7.544 -17.641 1.00 14.13 H new ATOM 658 N LEU A 64 24.608 11.208 -14.051 1.00 21.42 N ATOM 659 CA LEU A 64 24.124 12.230 -13.130 1.00 1.22 C ATOM 660 C LEU A 64 25.129 13.371 -13.006 1.00 20.13 C ATOM 661 O LEU A 64 24.751 14.540 -12.920 1.00 20.54 O ATOM 662 CB LEU A 64 23.856 11.619 -11.753 1.00 41.33 C ATOM 663 CG LEU A 64 22.416 11.185 -11.480 1.00 55.25 C ATOM 664 CD1 LEU A 64 22.299 10.562 -10.098 1.00 75.12 C ATOM 665 CD2 LEU A 64 21.467 12.368 -11.616 1.00 64.44 C ATOM 0 H LEU A 64 24.839 10.318 -13.609 1.00 21.42 H new ATOM 0 HA LEU A 64 23.193 12.632 -13.529 1.00 1.22 H new ATOM 0 HB2 LEU A 64 24.505 10.752 -11.630 1.00 41.33 H new ATOM 0 HB3 LEU A 64 24.146 12.345 -10.993 1.00 41.33 H new ATOM 0 HG LEU A 64 22.137 10.434 -12.219 1.00 55.25 H new ATOM 0 HD11 LEU A 64 21.267 10.259 -9.922 1.00 75.12 H new ATOM 0 HD12 LEU A 64 22.949 9.689 -10.036 1.00 75.12 H new ATOM 0 HD13 LEU A 64 22.597 11.290 -9.344 1.00 75.12 H new ATOM 0 HD21 LEU A 64 20.446 12.040 -11.418 1.00 64.44 H new ATOM 0 HD22 LEU A 64 21.745 13.142 -10.900 1.00 64.44 H new ATOM 0 HD23 LEU A 64 21.529 12.770 -12.627 1.00 64.44 H new ATOM 677 N LYS A 65 26.412 13.024 -12.999 1.00 53.31 N ATOM 678 CA LYS A 65 27.473 14.018 -12.889 1.00 52.33 C ATOM 679 C LYS A 65 27.428 14.994 -14.061 1.00 70.32 C ATOM 680 O LYS A 65 27.600 16.199 -13.883 1.00 50.11 O ATOM 681 CB LYS A 65 28.839 13.332 -12.836 1.00 24.35 C ATOM 682 CG LYS A 65 29.054 12.501 -11.582 1.00 0.41 C ATOM 683 CD LYS A 65 30.491 12.020 -11.471 1.00 1.52 C ATOM 684 CE LYS A 65 30.560 10.567 -11.029 1.00 32.25 C ATOM 685 NZ LYS A 65 31.826 10.267 -10.304 1.00 72.42 N ATOM 0 H LYS A 65 26.742 12.061 -13.068 1.00 53.31 H new ATOM 0 HA LYS A 65 27.318 14.578 -11.966 1.00 52.33 H new ATOM 0 HB2 LYS A 65 28.948 12.690 -13.710 1.00 24.35 H new ATOM 0 HB3 LYS A 65 29.620 14.090 -12.898 1.00 24.35 H new ATOM 0 HG2 LYS A 65 28.799 13.094 -10.704 1.00 0.41 H new ATOM 0 HG3 LYS A 65 28.382 11.643 -11.594 1.00 0.41 H new ATOM 0 HD2 LYS A 65 30.989 12.132 -12.434 1.00 1.52 H new ATOM 0 HD3 LYS A 65 31.031 12.644 -10.759 1.00 1.52 H new ATOM 0 HE2 LYS A 65 29.710 10.343 -10.384 1.00 32.25 H new ATOM 0 HE3 LYS A 65 30.478 9.918 -11.901 1.00 32.25 H new ATOM 0 HZ1 LYS A 65 31.834 9.267 -10.019 1.00 72.42 H new ATOM 0 HZ2 LYS A 65 32.636 10.456 -10.928 1.00 72.42 H new ATOM 0 HZ3 LYS A 65 31.892 10.868 -9.458 1.00 72.42 H new ATOM 699 N GLN A 66 27.195 14.464 -15.258 1.00 34.14 N ATOM 700 CA GLN A 66 27.127 15.289 -16.458 1.00 15.22 C ATOM 701 C GLN A 66 25.748 15.925 -16.604 1.00 72.50 C ATOM 702 O GLN A 66 25.548 16.817 -17.429 1.00 42.11 O ATOM 703 CB GLN A 66 27.449 14.452 -17.697 1.00 4.22 C ATOM 704 CG GLN A 66 28.590 15.014 -18.530 1.00 72.02 C ATOM 705 CD GLN A 66 29.134 14.010 -19.527 1.00 21.31 C ATOM 706 OE1 GLN A 66 28.492 13.705 -20.532 1.00 74.32 O ATOM 707 NE2 GLN A 66 30.325 13.489 -19.253 1.00 52.43 N ATOM 0 H GLN A 66 27.050 13.468 -15.422 1.00 34.14 H new ATOM 0 HA GLN A 66 27.866 16.085 -16.364 1.00 15.22 H new ATOM 0 HB2 GLN A 66 27.702 13.439 -17.385 1.00 4.22 H new ATOM 0 HB3 GLN A 66 26.557 14.380 -18.319 1.00 4.22 H new ATOM 0 HG2 GLN A 66 28.244 15.899 -19.064 1.00 72.02 H new ATOM 0 HG3 GLN A 66 29.394 15.335 -17.868 1.00 72.02 H new ATOM 0 HE21 GLN A 66 30.823 13.770 -18.408 1.00 52.43 H new ATOM 0 HE22 GLN A 66 30.742 12.808 -19.887 1.00 52.43 H new ATOM 716 N LEU A 67 24.799 15.459 -15.799 1.00 1.20 N ATOM 717 CA LEU A 67 23.438 15.982 -15.839 1.00 33.24 C ATOM 718 C LEU A 67 23.347 17.321 -15.114 1.00 43.23 C ATOM 719 O LEU A 67 22.328 18.007 -15.180 1.00 72.44 O ATOM 720 CB LEU A 67 22.468 14.981 -15.208 1.00 13.43 C ATOM 721 CG LEU A 67 21.617 14.165 -16.182 1.00 4.22 C ATOM 722 CD1 LEU A 67 20.686 13.232 -15.424 1.00 73.15 C ATOM 723 CD2 LEU A 67 20.824 15.086 -17.098 1.00 22.21 C ATOM 0 H LEU A 67 24.947 14.720 -15.111 1.00 1.20 H new ATOM 0 HA LEU A 67 23.165 16.136 -16.883 1.00 33.24 H new ATOM 0 HB2 LEU A 67 23.042 14.289 -14.591 1.00 13.43 H new ATOM 0 HB3 LEU A 67 21.800 15.525 -14.540 1.00 13.43 H new ATOM 0 HG LEU A 67 22.282 13.559 -16.797 1.00 4.22 H new ATOM 0 HD11 LEU A 67 20.088 12.659 -16.133 1.00 73.15 H new ATOM 0 HD12 LEU A 67 21.275 12.549 -14.811 1.00 73.15 H new ATOM 0 HD13 LEU A 67 20.027 13.818 -14.783 1.00 73.15 H new ATOM 0 HD21 LEU A 67 20.224 14.488 -17.784 1.00 22.21 H new ATOM 0 HD22 LEU A 67 20.168 15.718 -16.499 1.00 22.21 H new ATOM 0 HD23 LEU A 67 21.511 15.712 -17.667 1.00 22.21 H new ATOM 735 N GLY A 68 24.423 17.689 -14.424 1.00 73.02 N ATOM 736 CA GLY A 68 24.445 18.946 -13.699 1.00 72.03 C ATOM 737 C GLY A 68 24.824 18.768 -12.242 1.00 51.44 C ATOM 738 O GLY A 68 25.124 19.741 -11.550 1.00 1.15 O ATOM 0 H GLY A 68 25.279 17.139 -14.354 1.00 73.02 H new ATOM 0 HA2 GLY A 68 25.153 19.624 -14.175 1.00 72.03 H new ATOM 0 HA3 GLY A 68 23.463 19.415 -13.761 1.00 72.03 H new ATOM 742 N ILE A 69 24.809 17.524 -11.776 1.00 53.31 N ATOM 743 CA ILE A 69 25.153 17.224 -10.392 1.00 70.51 C ATOM 744 C ILE A 69 26.665 17.150 -10.205 1.00 74.12 C ATOM 745 O ILE A 69 27.387 16.678 -11.083 1.00 73.12 O ATOM 746 CB ILE A 69 24.525 15.895 -9.932 1.00 33.13 C ATOM 747 CG1 ILE A 69 23.001 15.958 -10.051 1.00 74.34 C ATOM 748 CG2 ILE A 69 24.937 15.582 -8.501 1.00 33.00 C ATOM 749 CD1 ILE A 69 22.306 14.696 -9.589 1.00 53.14 C ATOM 0 H ILE A 69 24.562 16.708 -12.336 1.00 53.31 H new ATOM 0 HA ILE A 69 24.753 18.036 -9.784 1.00 70.51 H new ATOM 0 HB ILE A 69 24.889 15.096 -10.578 1.00 33.13 H new ATOM 0 HG12 ILE A 69 22.633 16.801 -9.465 1.00 74.34 H new ATOM 0 HG13 ILE A 69 22.733 16.151 -11.090 1.00 74.34 H new ATOM 0 HG21 ILE A 69 24.485 14.640 -8.190 1.00 33.00 H new ATOM 0 HG22 ILE A 69 26.022 15.500 -8.445 1.00 33.00 H new ATOM 0 HG23 ILE A 69 24.599 16.381 -7.842 1.00 33.00 H new ATOM 0 HD11 ILE A 69 21.228 14.812 -9.702 1.00 53.14 H new ATOM 0 HD12 ILE A 69 22.645 13.853 -10.191 1.00 53.14 H new ATOM 0 HD13 ILE A 69 22.543 14.513 -8.541 1.00 53.14 H new ATOM 761 N SER A 70 27.137 17.618 -9.054 1.00 54.32 N ATOM 762 CA SER A 70 28.563 17.607 -8.752 1.00 41.51 C ATOM 763 C SER A 70 28.800 17.682 -7.247 1.00 1.12 C ATOM 764 O SER A 70 29.859 18.116 -6.795 1.00 2.21 O ATOM 765 CB SER A 70 29.262 18.777 -9.448 1.00 63.55 C ATOM 766 OG SER A 70 29.209 18.636 -10.858 1.00 1.34 O ATOM 0 H SER A 70 26.552 18.009 -8.315 1.00 54.32 H new ATOM 0 HA SER A 70 28.980 16.671 -9.122 1.00 41.51 H new ATOM 0 HB2 SER A 70 28.789 19.714 -9.155 1.00 63.55 H new ATOM 0 HB3 SER A 70 30.301 18.829 -9.123 1.00 63.55 H new ATOM 0 HG SER A 70 28.880 17.741 -11.085 1.00 1.34 H new ATOM 772 N ALA A 71 27.805 17.255 -6.476 1.00 3.53 N ATOM 773 CA ALA A 71 27.905 17.272 -5.022 1.00 31.44 C ATOM 774 C ALA A 71 28.395 15.929 -4.490 1.00 43.10 C ATOM 775 O ALA A 71 28.896 15.838 -3.368 1.00 53.34 O ATOM 776 CB ALA A 71 26.560 17.627 -4.404 1.00 63.53 C ATOM 0 H ALA A 71 26.921 16.893 -6.834 1.00 3.53 H new ATOM 0 HA ALA A 71 28.634 18.033 -4.742 1.00 31.44 H new ATOM 0 HB1 ALA A 71 26.650 17.636 -3.318 1.00 63.53 H new ATOM 0 HB2 ALA A 71 26.249 18.613 -4.751 1.00 63.53 H new ATOM 0 HB3 ALA A 71 25.817 16.887 -4.701 1.00 63.53 H new ATOM 782 N THR A 72 28.248 14.887 -5.302 1.00 61.30 N ATOM 783 CA THR A 72 28.674 13.548 -4.913 1.00 2.43 C ATOM 784 C THR A 72 27.744 12.960 -3.858 1.00 54.14 C ATOM 785 O THR A 72 26.998 12.020 -4.130 1.00 31.03 O ATOM 786 CB THR A 72 30.114 13.554 -4.365 1.00 12.43 C ATOM 787 OG1 THR A 72 30.924 14.458 -5.125 1.00 72.43 O ATOM 788 CG2 THR A 72 30.717 12.159 -4.414 1.00 65.04 C ATOM 0 H THR A 72 27.837 14.944 -6.234 1.00 61.30 H new ATOM 0 HA THR A 72 28.637 12.931 -5.811 1.00 2.43 H new ATOM 0 HB THR A 72 30.083 13.882 -3.326 1.00 12.43 H new ATOM 0 HG1 THR A 72 31.837 14.457 -4.769 1.00 72.43 H new ATOM 0 HG21 THR A 72 31.734 12.188 -4.022 1.00 65.04 H new ATOM 0 HG22 THR A 72 30.115 11.481 -3.810 1.00 65.04 H new ATOM 0 HG23 THR A 72 30.736 11.807 -5.445 1.00 65.04 H new ATOM 796 N GLY A 73 27.792 13.521 -2.654 1.00 20.44 N ATOM 797 CA GLY A 73 26.947 13.038 -1.577 1.00 5.14 C ATOM 798 C GLY A 73 25.480 13.013 -1.957 1.00 4.42 C ATOM 799 O GLY A 73 24.710 12.205 -1.437 1.00 2.43 O ATOM 0 H GLY A 73 28.400 14.301 -2.405 1.00 20.44 H new ATOM 0 HA2 GLY A 73 27.263 12.034 -1.294 1.00 5.14 H new ATOM 0 HA3 GLY A 73 27.081 13.673 -0.701 1.00 5.14 H new ATOM 803 N HIS A 74 25.091 13.902 -2.866 1.00 21.22 N ATOM 804 CA HIS A 74 23.705 13.979 -3.315 1.00 4.34 C ATOM 805 C HIS A 74 23.444 12.988 -4.444 1.00 72.51 C ATOM 806 O HIS A 74 22.383 12.366 -4.504 1.00 20.43 O ATOM 807 CB HIS A 74 23.377 15.398 -3.780 1.00 15.22 C ATOM 808 CG HIS A 74 23.687 16.450 -2.760 1.00 32.03 C ATOM 809 ND1 HIS A 74 23.761 17.793 -3.062 1.00 42.23 N ATOM 810 CD2 HIS A 74 23.941 16.350 -1.434 1.00 32.11 C ATOM 811 CE1 HIS A 74 24.049 18.474 -1.967 1.00 62.32 C ATOM 812 NE2 HIS A 74 24.163 17.621 -0.965 1.00 11.22 N ATOM 0 H HIS A 74 25.715 14.578 -3.306 1.00 21.22 H new ATOM 0 HA HIS A 74 23.061 13.722 -2.474 1.00 4.34 H new ATOM 0 HB2 HIS A 74 23.936 15.611 -4.691 1.00 15.22 H new ATOM 0 HB3 HIS A 74 22.319 15.452 -4.035 1.00 15.22 H new ATOM 0 HD2 HIS A 74 23.965 15.440 -0.853 1.00 32.11 H new ATOM 0 HE1 HIS A 74 24.170 19.545 -1.902 1.00 62.32 H new ATOM 0 HE2 HIS A 74 24.381 17.867 0.001 1.00 11.22 H new ATOM 820 N ARG A 75 24.417 12.846 -5.338 1.00 21.21 N ATOM 821 CA ARG A 75 24.291 11.931 -6.466 1.00 51.43 C ATOM 822 C ARG A 75 24.041 10.505 -5.985 1.00 3.10 C ATOM 823 O ARG A 75 23.105 9.842 -6.431 1.00 53.34 O ATOM 824 CB ARG A 75 25.553 11.976 -7.330 1.00 12.10 C ATOM 825 CG ARG A 75 25.408 11.250 -8.658 1.00 2.34 C ATOM 826 CD ARG A 75 26.574 11.550 -9.586 1.00 43.54 C ATOM 827 NE ARG A 75 27.861 11.259 -8.961 1.00 23.20 N ATOM 828 CZ ARG A 75 28.582 12.163 -8.307 1.00 64.14 C ATOM 829 NH1 ARG A 75 28.144 13.409 -8.194 1.00 4.21 N ATOM 830 NH2 ARG A 75 29.744 11.821 -7.765 1.00 62.11 N ATOM 0 H ARG A 75 25.301 13.353 -5.303 1.00 21.21 H new ATOM 0 HA ARG A 75 23.437 12.248 -7.065 1.00 51.43 H new ATOM 0 HB2 ARG A 75 25.815 13.017 -7.521 1.00 12.10 H new ATOM 0 HB3 ARG A 75 26.380 11.536 -6.773 1.00 12.10 H new ATOM 0 HG2 ARG A 75 25.348 10.176 -8.482 1.00 2.34 H new ATOM 0 HG3 ARG A 75 24.475 11.547 -9.136 1.00 2.34 H new ATOM 0 HD2 ARG A 75 26.472 10.961 -10.497 1.00 43.54 H new ATOM 0 HD3 ARG A 75 26.543 12.599 -9.879 1.00 43.54 H new ATOM 0 HE ARG A 75 28.227 10.309 -9.030 1.00 23.20 H new ATOM 0 HH11 ARG A 75 27.251 13.676 -8.610 1.00 4.21 H new ATOM 0 HH12 ARG A 75 28.699 14.101 -7.691 1.00 4.21 H new ATOM 0 HH21 ARG A 75 30.084 10.863 -7.850 1.00 62.11 H new ATOM 0 HH22 ARG A 75 30.297 12.516 -7.263 1.00 62.11 H new ATOM 844 N LYS A 76 24.886 10.038 -5.072 1.00 10.02 N ATOM 845 CA LYS A 76 24.758 8.691 -4.528 1.00 50.13 C ATOM 846 C LYS A 76 23.479 8.554 -3.709 1.00 54.21 C ATOM 847 O LYS A 76 23.036 7.444 -3.413 1.00 51.30 O ATOM 848 CB LYS A 76 25.971 8.352 -3.659 1.00 43.23 C ATOM 849 CG LYS A 76 27.298 8.495 -4.385 1.00 30.30 C ATOM 850 CD LYS A 76 28.466 8.511 -3.413 1.00 61.23 C ATOM 851 CE LYS A 76 28.547 7.217 -2.618 1.00 21.03 C ATOM 852 NZ LYS A 76 29.838 6.508 -2.842 1.00 15.15 N ATOM 0 H LYS A 76 25.667 10.573 -4.693 1.00 10.02 H new ATOM 0 HA LYS A 76 24.710 7.992 -5.363 1.00 50.13 H new ATOM 0 HB2 LYS A 76 25.973 9.002 -2.784 1.00 43.23 H new ATOM 0 HB3 LYS A 76 25.873 7.329 -3.296 1.00 43.23 H new ATOM 0 HG2 LYS A 76 27.420 7.671 -5.088 1.00 30.30 H new ATOM 0 HG3 LYS A 76 27.297 9.415 -4.969 1.00 30.30 H new ATOM 0 HD2 LYS A 76 29.396 8.661 -3.962 1.00 61.23 H new ATOM 0 HD3 LYS A 76 28.360 9.353 -2.729 1.00 61.23 H new ATOM 0 HE2 LYS A 76 28.432 7.435 -1.556 1.00 21.03 H new ATOM 0 HE3 LYS A 76 27.721 6.565 -2.901 1.00 21.03 H new ATOM 0 HZ1 LYS A 76 29.854 5.631 -2.283 1.00 15.15 H new ATOM 0 HZ2 LYS A 76 29.937 6.277 -3.851 1.00 15.15 H new ATOM 0 HZ3 LYS A 76 30.626 7.120 -2.549 1.00 15.15 H new ATOM 866 N ARG A 77 22.889 9.689 -3.347 1.00 73.24 N ATOM 867 CA ARG A 77 21.660 9.695 -2.563 1.00 31.32 C ATOM 868 C ARG A 77 20.452 9.385 -3.442 1.00 51.42 C ATOM 869 O ARG A 77 19.435 8.884 -2.962 1.00 71.44 O ATOM 870 CB ARG A 77 21.473 11.050 -1.879 1.00 53.41 C ATOM 871 CG ARG A 77 20.813 10.958 -0.513 1.00 73.41 C ATOM 872 CD ARG A 77 20.797 12.306 0.191 1.00 72.54 C ATOM 873 NE ARG A 77 22.093 12.631 0.780 1.00 61.24 N ATOM 874 CZ ARG A 77 22.342 13.762 1.430 1.00 52.35 C ATOM 875 NH1 ARG A 77 21.388 14.672 1.574 1.00 73.55 N ATOM 876 NH2 ARG A 77 23.547 13.986 1.938 1.00 61.24 N ATOM 0 H ARG A 77 23.242 10.616 -3.584 1.00 73.24 H new ATOM 0 HA ARG A 77 21.741 8.920 -1.801 1.00 31.32 H new ATOM 0 HB2 ARG A 77 22.446 11.530 -1.771 1.00 53.41 H new ATOM 0 HB3 ARG A 77 20.870 11.692 -2.522 1.00 53.41 H new ATOM 0 HG2 ARG A 77 19.792 10.593 -0.625 1.00 73.41 H new ATOM 0 HG3 ARG A 77 21.346 10.232 0.101 1.00 73.41 H new ATOM 0 HD2 ARG A 77 20.517 13.083 -0.520 1.00 72.54 H new ATOM 0 HD3 ARG A 77 20.036 12.299 0.971 1.00 72.54 H new ATOM 0 HE ARG A 77 22.849 11.952 0.687 1.00 61.24 H new ATOM 0 HH11 ARG A 77 20.460 14.504 1.185 1.00 73.55 H new ATOM 0 HH12 ARG A 77 21.582 15.540 2.074 1.00 73.55 H new ATOM 0 HH21 ARG A 77 24.284 13.289 1.830 1.00 61.24 H new ATOM 0 HH22 ARG A 77 23.737 14.855 2.437 1.00 61.24 H new ATOM 890 N ILE A 78 20.571 9.689 -4.730 1.00 62.43 N ATOM 891 CA ILE A 78 19.490 9.442 -5.676 1.00 14.31 C ATOM 892 C ILE A 78 19.523 8.006 -6.187 1.00 51.24 C ATOM 893 O ILE A 78 18.542 7.271 -6.070 1.00 31.42 O ATOM 894 CB ILE A 78 19.561 10.405 -6.876 1.00 63.33 C ATOM 895 CG1 ILE A 78 19.326 11.845 -6.418 1.00 2.34 C ATOM 896 CG2 ILE A 78 18.544 10.007 -7.935 1.00 55.40 C ATOM 897 CD1 ILE A 78 20.510 12.756 -6.657 1.00 12.32 C ATOM 0 H ILE A 78 21.405 10.107 -5.142 1.00 62.43 H new ATOM 0 HA ILE A 78 18.557 9.612 -5.139 1.00 14.31 H new ATOM 0 HB ILE A 78 20.557 10.342 -7.315 1.00 63.33 H new ATOM 0 HG12 ILE A 78 18.458 12.247 -6.940 1.00 2.34 H new ATOM 0 HG13 ILE A 78 19.087 11.845 -5.355 1.00 2.34 H new ATOM 0 HG21 ILE A 78 18.606 10.697 -8.777 1.00 55.40 H new ATOM 0 HG22 ILE A 78 18.755 8.994 -8.279 1.00 55.40 H new ATOM 0 HG23 ILE A 78 17.541 10.044 -7.509 1.00 55.40 H new ATOM 0 HD11 ILE A 78 20.272 13.761 -6.308 1.00 12.32 H new ATOM 0 HD12 ILE A 78 21.375 12.378 -6.113 1.00 12.32 H new ATOM 0 HD13 ILE A 78 20.737 12.786 -7.723 1.00 12.32 H new ATOM 909 N LEU A 79 20.658 7.612 -6.754 1.00 10.10 N ATOM 910 CA LEU A 79 20.821 6.262 -7.282 1.00 51.13 C ATOM 911 C LEU A 79 20.511 5.218 -6.214 1.00 51.23 C ATOM 912 O LEU A 79 19.977 4.150 -6.513 1.00 24.30 O ATOM 913 CB LEU A 79 22.245 6.066 -7.805 1.00 2.21 C ATOM 914 CG LEU A 79 22.576 6.758 -9.128 1.00 74.41 C ATOM 915 CD1 LEU A 79 24.011 7.261 -9.124 1.00 32.33 C ATOM 916 CD2 LEU A 79 22.344 5.811 -10.297 1.00 20.01 C ATOM 0 H LEU A 79 21.479 8.208 -6.860 1.00 10.10 H new ATOM 0 HA LEU A 79 20.118 6.133 -8.105 1.00 51.13 H new ATOM 0 HB2 LEU A 79 22.941 6.424 -7.047 1.00 2.21 H new ATOM 0 HB3 LEU A 79 22.423 4.997 -7.923 1.00 2.21 H new ATOM 0 HG LEU A 79 21.913 7.616 -9.243 1.00 74.41 H new ATOM 0 HD11 LEU A 79 24.228 7.750 -10.074 1.00 32.33 H new ATOM 0 HD12 LEU A 79 24.145 7.973 -8.310 1.00 32.33 H new ATOM 0 HD13 LEU A 79 24.691 6.420 -8.986 1.00 32.33 H new ATOM 0 HD21 LEU A 79 22.584 6.320 -11.231 1.00 20.01 H new ATOM 0 HD22 LEU A 79 22.982 4.934 -10.187 1.00 20.01 H new ATOM 0 HD23 LEU A 79 21.299 5.500 -10.312 1.00 20.01 H new ATOM 928 N ARG A 80 20.847 5.536 -4.968 1.00 50.14 N ATOM 929 CA ARG A 80 20.604 4.626 -3.856 1.00 15.14 C ATOM 930 C ARG A 80 19.109 4.372 -3.678 1.00 65.10 C ATOM 931 O ARG A 80 18.705 3.374 -3.080 1.00 24.21 O ATOM 932 CB ARG A 80 21.192 5.197 -2.564 1.00 14.20 C ATOM 933 CG ARG A 80 22.634 4.787 -2.318 1.00 22.31 C ATOM 934 CD ARG A 80 22.727 3.659 -1.302 1.00 71.21 C ATOM 935 NE ARG A 80 24.096 3.451 -0.838 1.00 40.31 N ATOM 936 CZ ARG A 80 25.041 2.873 -1.571 1.00 73.22 C ATOM 937 NH1 ARG A 80 24.766 2.447 -2.796 1.00 40.04 N ATOM 938 NH2 ARG A 80 26.263 2.720 -1.079 1.00 65.30 N ATOM 0 H ARG A 80 21.288 6.417 -4.704 1.00 50.14 H new ATOM 0 HA ARG A 80 21.092 3.678 -4.082 1.00 15.14 H new ATOM 0 HB2 ARG A 80 21.133 6.285 -2.598 1.00 14.20 H new ATOM 0 HB3 ARG A 80 20.582 4.871 -1.722 1.00 14.20 H new ATOM 0 HG2 ARG A 80 23.089 4.471 -3.257 1.00 22.31 H new ATOM 0 HG3 ARG A 80 23.202 5.646 -1.962 1.00 22.31 H new ATOM 0 HD2 ARG A 80 22.086 3.885 -0.450 1.00 71.21 H new ATOM 0 HD3 ARG A 80 22.352 2.738 -1.748 1.00 71.21 H new ATOM 0 HE ARG A 80 24.340 3.767 0.101 1.00 40.31 H new ATOM 0 HH11 ARG A 80 23.827 2.563 -3.177 1.00 40.04 H new ATOM 0 HH12 ARG A 80 25.493 2.003 -3.357 1.00 40.04 H new ATOM 0 HH21 ARG A 80 26.478 3.046 -0.137 1.00 65.30 H new ATOM 0 HH22 ARG A 80 26.988 2.276 -1.643 1.00 65.30 H new ATOM 952 N LEU A 81 18.294 5.281 -4.201 1.00 31.14 N ATOM 953 CA LEU A 81 16.844 5.156 -4.100 1.00 11.02 C ATOM 954 C LEU A 81 16.267 4.491 -5.345 1.00 53.13 C ATOM 955 O LEU A 81 15.267 3.774 -5.273 1.00 45.41 O ATOM 956 CB LEU A 81 16.206 6.532 -3.901 1.00 4.25 C ATOM 957 CG LEU A 81 14.708 6.540 -3.597 1.00 12.01 C ATOM 958 CD1 LEU A 81 14.467 6.537 -2.095 1.00 44.12 C ATOM 959 CD2 LEU A 81 14.039 7.744 -4.244 1.00 12.24 C ATOM 0 H LEU A 81 18.612 6.112 -4.699 1.00 31.14 H new ATOM 0 HA LEU A 81 16.617 4.529 -3.237 1.00 11.02 H new ATOM 0 HB2 LEU A 81 16.724 7.036 -3.085 1.00 4.25 H new ATOM 0 HB3 LEU A 81 16.377 7.123 -4.801 1.00 4.25 H new ATOM 0 HG LEU A 81 14.267 5.635 -4.016 1.00 12.01 H new ATOM 0 HD11 LEU A 81 13.395 6.543 -1.899 1.00 44.12 H new ATOM 0 HD12 LEU A 81 14.911 5.643 -1.657 1.00 44.12 H new ATOM 0 HD13 LEU A 81 14.922 7.423 -1.652 1.00 44.12 H new ATOM 0 HD21 LEU A 81 12.973 7.733 -4.017 1.00 12.24 H new ATOM 0 HD22 LEU A 81 14.484 8.660 -3.855 1.00 12.24 H new ATOM 0 HD23 LEU A 81 14.180 7.702 -5.324 1.00 12.24 H new ATOM 971 N LEU A 82 16.903 4.731 -6.486 1.00 40.24 N ATOM 972 CA LEU A 82 16.454 4.154 -7.749 1.00 24.33 C ATOM 973 C LEU A 82 16.456 2.630 -7.682 1.00 23.15 C ATOM 974 O LEU A 82 15.560 1.975 -8.213 1.00 12.22 O ATOM 975 CB LEU A 82 17.350 4.626 -8.895 1.00 42.12 C ATOM 976 CG LEU A 82 16.660 4.835 -10.244 1.00 2.34 C ATOM 977 CD1 LEU A 82 17.584 5.561 -11.209 1.00 42.11 C ATOM 978 CD2 LEU A 82 16.216 3.502 -10.828 1.00 1.21 C ATOM 0 H LEU A 82 17.731 5.321 -6.563 1.00 40.24 H new ATOM 0 HA LEU A 82 15.433 4.490 -7.932 1.00 24.33 H new ATOM 0 HB2 LEU A 82 17.819 5.565 -8.600 1.00 42.12 H new ATOM 0 HB3 LEU A 82 18.150 3.898 -9.028 1.00 42.12 H new ATOM 0 HG LEU A 82 15.776 5.452 -10.087 1.00 2.34 H new ATOM 0 HD11 LEU A 82 17.076 5.701 -12.163 1.00 42.11 H new ATOM 0 HD12 LEU A 82 17.852 6.533 -10.795 1.00 42.11 H new ATOM 0 HD13 LEU A 82 18.487 4.970 -11.362 1.00 42.11 H new ATOM 0 HD21 LEU A 82 15.727 3.670 -11.788 1.00 1.21 H new ATOM 0 HD22 LEU A 82 17.085 2.860 -10.971 1.00 1.21 H new ATOM 0 HD23 LEU A 82 15.517 3.020 -10.144 1.00 1.21 H new ATOM 990 N GLN A 83 17.468 2.073 -7.023 1.00 72.14 N ATOM 991 CA GLN A 83 17.585 0.626 -6.886 1.00 14.03 C ATOM 992 C GLN A 83 16.434 0.063 -6.057 1.00 43.43 C ATOM 993 O GLN A 83 15.776 -0.896 -6.460 1.00 31.43 O ATOM 994 CB GLN A 83 18.921 0.260 -6.238 1.00 44.43 C ATOM 995 CG GLN A 83 20.071 0.167 -7.228 1.00 64.12 C ATOM 996 CD GLN A 83 21.280 0.974 -6.797 1.00 20.25 C ATOM 997 OE1 GLN A 83 21.721 1.880 -7.504 1.00 63.54 O ATOM 998 NE2 GLN A 83 21.823 0.649 -5.629 1.00 72.31 N ATOM 0 H GLN A 83 18.217 2.601 -6.576 1.00 72.14 H new ATOM 0 HA GLN A 83 17.540 0.187 -7.883 1.00 14.03 H new ATOM 0 HB2 GLN A 83 19.164 1.005 -5.480 1.00 44.43 H new ATOM 0 HB3 GLN A 83 18.817 -0.696 -5.724 1.00 44.43 H new ATOM 0 HG2 GLN A 83 20.360 -0.877 -7.346 1.00 64.12 H new ATOM 0 HG3 GLN A 83 19.734 0.517 -8.204 1.00 64.12 H new ATOM 0 HE21 GLN A 83 21.425 -0.109 -5.075 1.00 72.31 H new ATOM 0 HE22 GLN A 83 22.638 1.158 -5.286 1.00 72.31 H new